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Compare vibrational frequencies for two calculations for CH3CHCH (1-propenyl radical)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   3080 3145 -65.6 0.979   1.095 1.111 -0.017 0.985   5.48 1.11 4.37 4.933          
2 A' A'   2954 3036 -82.0 0.973   1.101 1.104 -0.003 0.998   39.39 12.72 26.67 3.096          
3 A' A'   2928 2961 -32.5 0.989   1.084 1.084 -0.000 1.000   12.58 10.94 1.64 1.150          
4 A' A'   2873 2932 -58.5 0.980   1.038 1.036 0.002 1.002   36.43 20.36 16.07 1.789          
5 A' A'   1491 1809 -318.6 0.824   1.476 6.837 -5.361 0.216   2.76 3.55 -0.79 0.777          
6 A' A'   1441 1467 -25.6 0.983   1.784 1.049 0.735 1.701   2.82 7.86 -5.04 0.359          
7 A' A'   1403 1384 18.8 1.014   1.237 1.259 -0.022 0.983   1.50 2.30 -0.79 0.654          
8 A' A'   1218 1258 -40.5 0.968   1.470 1.221 0.249 1.204   1.79 1.96 -0.17 0.914          
9 A' A'   1102 1103 -1.4 0.999   1.905 2.045 -0.140 0.932   6.63 7.95 -1.33 0.833          
10 A' A'   898 922 -24.0 0.974   1.568 1.706 -0.139 0.919   0.07 2.71 -2.64 0.025          
11 A' A'   822 816 6.0 1.007   1.493 1.303 0.191 1.146   11.05 16.51 -5.45 0.670          
12 A' A'   399 402 -2.5 0.994   2.362 2.290 0.072 1.032   4.92 7.97 -3.05 0.617          
13 A" A"   2917 3005 -88.1 0.971   1.102 1.102 -0.000 1.000   39.68 17.10 22.58 2.320          
14 A" A"   1463 1460 2.6 1.002   1.046 1.045 0.000 1.000   4.91 7.48 -2.57 0.657          
15 A" A"   1035 1075 -39.9 0.963   1.427 1.548 -0.121 0.922   1.70 2.38 -0.69 0.711          
16 A" A"   805 914 -108.7 0.881   1.269 1.242 0.027 1.022   0.83 7.81 -6.98 0.107          
17 A" A"   577 648 -70.4 0.891   1.141 1.115 0.025 1.023   45.92 59.21 -13.29 0.776          
18 A" A"   165 205 -40.3 0.804   1.248 1.250 -0.002 0.999   0.02 0.01 0.01 3.044          
scaled by     0.8985 0.943
19 08 20 15 07

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.